Van der Waals Attraction and Coalescence of Aqueous Salt Nanodroplets

2003 ◽  
Vol 68 (12) ◽  
pp. 2283-2291 ◽  
Author(s):  
Pavel Jungwirth ◽  
Victoria Buch
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Size Effects ◽  
Relative Velocity ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Van Der Waals Attraction ◽  
Dynamics Simulations ◽  
Precipitation Modeling

Collisions of aqueous salt nanodroplets at zero initial relative velocity are investigated by means of molecular dynamics simulations. The character of the van der Waals interactions, which bring the droplets together and cause coalescence, is described in detail, and the parameters of the droplet-droplet potential are extracted from the collisional trajectories. Concentration and size effects, together with implications for cloud and precipitation modeling are discussed.

van der Waals interactions are critical in Car-Parrinello molecular dynamics simulations of porphyrin-fullerene dyads

2015 ◽  
Vol 36 (9) ◽  
pp. 612-621 ◽  
Author(s):  
Topi Karilainen ◽  
Oana Cramariuc ◽  
Mikael Kuisma ◽  
Kirsi Tappura ◽  
Terttu I. Hukka
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Dynamics Simulations

Gauging van der Waals interactions in aqueous solutions of 2D MOFs: when water likes organic linkers more than open-metal sites

2021 ◽  
Vol 23 (4) ◽  
pp. 3135-3143
Author(s):  
Mohammad R. Momeni ◽  
Zeyu Zhang ◽  
David Dell'Angelo ◽  
Farnaz A. Shakib
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Interactions ◽  
Quantum Mechanical ◽  
Quantum Mechanical Calculations ◽  
Layered Architecture ◽  
Open Metal Sites ◽  
Dynamics Simulations

Periodic quantum mechanical calculations combined with classical molecular dynamics simulations are employed to probe stability of layered architecture of 2D MOFs and show how stability and conductivity are affected by the nature of organic linkers.

Phase Transition of Argon in a Nanocavity

2005 ◽  
Author(s):  
Philipp A. E. Schoen ◽  
Dimos Poulikakos
Keyword(s):  
Phase Transition ◽  
Molecular Dynamics ◽  
Phase Diagram ◽  
Molecular Dynamics Simulations ◽  
Van Der Waals ◽  
Van Der Waals Forces ◽  
Constant Volume ◽  
Substrate Interface ◽  
Dynamics Simulations

We performed molecular dynamics simulations of argon liquid enclosed in an infinitely extended channel made out of platinum atoms. It was found that for small temperatures the van der Waals forces at the liquid-substrate interface are increased. Using this fact and the nature of argon, that this liquid thermally contracts if cooled, phase transition of liquid to vapor could also be achieved in this nanocavity of constant volume. However, the phase diagram is altered significantly compared to bulk argon.

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